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3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid

3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid - CAS 1007542-01-9

Catalog:	BB000324
Product Name:	3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CAS:	1007542-01-9
Synonyms:	3,5-dimethyl-1-propan-2-yl-4-pyrazolecarboxylic acid; 3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	3,5-dimethyl-1-propan-2-ylpyrazole-4-carboxylic acid
Description:	3,5-dimethyl-1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid (CAS# 1007542-01-9) is a useful research chemical.
Molecular Weight:	182.223
Molecular Formula:	C9H14N2O2
Canonical SMILES:	CC1=C(C(=NN1C(C)C)C)C(=O)O
InChI:	InChI=1S/C9H14N2O2/c1-5(2)11-7(4)8(9(12)13)6(3)10-11/h5H,1-4H3,(H,12,13)
InChI Key:	YLPYLNUXWGDQAG-UHFFFAOYSA-N
MDL:	MFCD06260701
LogP:	1.77900

Publication Number	Title	Priority Date
US-10344026-B2	Compositions and methods of targeting mutant K-ras	20170118
US-2018201610-A1	Compositions and methods of targeting mutant k-ras	20170118
AU-2011348637-A1	Ingenol-3-acylates III and ingenol-3-carbamates	20101222
AU-2011348637-B2	Ingenol-3-acylates III and ingenol-3-carbamates	20101222
AU-2015210441-A1	Ingenol-3-acylates iii and ingenol-3-carbamates	20101222

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Related Functional Groups

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[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1018125-51-3]
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid
[1431964-06-5]
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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	206
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.105527694
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	182.105527694
Rotatable Bond Count:	2
Topological Polar Surface Area:	55.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3